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35 /*! \libinternal \file
36 * \brief Declaration of GPU halo exchange.
38 * \author Alan Gray <alang@nvidia.com>
40 * \ingroup module_domdec
42 #ifndef GMX_DOMDEC_GPUHALOEXCHANGE_H
43 #define GMX_DOMDEC_GPUHALOEXCHANGE_H
45 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
46 #include "gromacs/math/vectypes.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/classhelpers.h"
49 #include "gromacs/utility/gmxmpi.h"
52 class GpuEventSynchronizer;
58 * \brief Manages GPU Halo Exchange object */
63 /*! \brief Creates GPU Halo Exchange object.
65 * Coordinate Halo exchange will be performed in \c
66 * StreamNonLocal, and the \c communicateHaloCoordinates
67 * method must be called before any subsequent operations that
68 * access non-local parts of the coordinate buffer (such as
69 * the non-local non-bonded kernels). It also must be called
70 * after the local coordinates buffer operations (where the
71 * coordinates are copied to the device and hence the \c
72 * coordinatesReadyOnDeviceEvent is recorded). Force Halo exchange
73 * will be performed in \c streamNonLocal (also potentally
74 * with buffer clearing in \c streamLocal)and the \c
75 * communicateHaloForces method must be called after the
76 * non-local buffer operations, after the local force buffer
77 * has been copied to the GPU (if CPU forces are present), and
78 * before the local buffer operations. The force halo exchange
79 * does not yet support virial steps.
81 * \param [inout] dd domdec structure
82 * \param [in] mpi_comm_mysim communicator used for simulation
83 * \param [in] streamLocal local NB CUDA stream.
84 * \param [in] streamNonLocal non-local NB CUDA stream.
86 GpuHaloExchange(gmx_domdec_t* dd, MPI_Comm mpi_comm_mysim, void* streamLocal, void* streamNonLocal);
91 * Initialization for GPU halo exchange of coordinates buffer
92 * \param [in] d_coordinateBuffer pointer to coordinates buffer in GPU memory
93 * \param [in] d_forcesBuffer pointer to coordinates buffer in GPU memory
95 void reinitHalo(DeviceBuffer<RVec> d_coordinateBuffer, DeviceBuffer<RVec> d_forcesBuffer);
98 /*! \brief GPU halo exchange of coordinates buffer.
100 * Must be called after local setCoordinates (which records an
101 * event when the coordinate data has been copied to the
103 * \param [in] box Coordinate box (from which shifts will be constructed)
104 * \param [in] coordinatesReadyOnDeviceEvent event recorded when coordinates have been copied to device
106 void communicateHaloCoordinates(const matrix box, GpuEventSynchronizer* coordinatesReadyOnDeviceEvent);
108 /*! \brief GPU halo exchange of force buffer.
109 * \param[in] accumulateForces True if forces should accumulate, otherwise they are set
111 void communicateHaloForces(bool accumulateForces);
113 /*! \brief Get the event synchronizer for the forces ready on device.
114 * \returns The event to synchronize the stream that consumes forces on device.
116 GpuEventSynchronizer* getForcesReadyOnDeviceEvent();
120 gmx::PrivateImplPointer<Impl> impl_;